Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7039621
Preview
| Coordinates | 7039621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H32 Fe O4 P2 |
|---|---|
| Calculated formula | C20 H32 Fe O4 P2 |
| SMILES | [FeH]12([P](C(C)C)(C(C)C)Oc3cccc(c23)O[P]1(C(C)C)C(C)C)(C#[O])C#[O] |
| Title of publication | Direct synthesis of dicarbonyl PCP-iron hydride complexes and catalytic dehydrogenative borylation of styrene. |
| Authors of publication | Jiang, Shi; Quintero-Duque, Samuel; Roisnel, Thierry; Dorcet, Vincent; Grellier, Mary; Sabo-Etienne, Sylviane; Darcel, Christophe; Sortais, Jean-Baptiste |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 27 |
| Pages of publication | 11101 - 11108 |
| a | 10.7668 ± 0.0003 Å |
| b | 14.0935 ± 0.0004 Å |
| c | 14.9686 ± 0.0005 Å |
| α | 82.898 ± 0.002° |
| β | 87.596 ± 0.002° |
| γ | 90.002 ± 0.002° |
| Cell volume | 2251.92 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0945 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192220 (current) | 2017-02-17 | cif/7 Fixing Z values and formulae |
7039621.cif |
| 185406 | 2016-08-07 | cif/ Updating files of 7039619, 7039620, 7039621, 7039622, 7039623, 7039624, 7039625 Original log message: Adding full bibliography for 7039619--7039625.cif. |
7039621.cif |
| 183870 | 2016-06-23 | cif/ Adding structures of 7039619, 7039620, 7039621, 7039622, 7039623, 7039624, 7039625 via cif-deposit CGI script. |
7039621.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.